22S

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Summary

Name:N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Synonyms:2-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine; N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
Formula:C14 H18 Cl N3 O5 S
Formal charge:0
Molecular weight:375.828 Da
Component type:D-saccharide

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{[(2E)-2-(2-chlorobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits1.7.01-[(E)-(2-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccccc2Cl
SMILES_CANONICALCACTVS3.370OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.370OC[CH]1O[CH](NC(=S)NN=Cc2ccccc2Cl)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc(c(c1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)Cl
SMILESOpenEye OEToolkits1.7.0c1ccc(c(c1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)Cl
InChIInChI1.03InChI=1S/C14H18ClN3O5S/c15-8-4-2-1-3-7(8)5-16-18-14(24)17-13-12(22)11(21)10(20)9(6-19)23-13/h1-5,9-13,19-22H,6H2,(H2,17,18,24)/b16-5+/t9-,10-,11+,12-,13-/m1/s1
InChIKeyInChI1.03HKDGHOCNKASZRS-QCOQDYPWSA-N
167518
PDB entries from 2020-08-12